[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea

C10H9Cl2N3O — CID 12677235

IUPAC[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea
SMILESNC(=O)N/N=C(\C=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C10H9Cl2N3O/c11-9(12)6-8(14-15-10(13)16)7-4-2-1-3-5-7/h1-6H,(H3,13,15,16)/b14-8+
InChIKeyJEWKJUXGWWZCGD-RIYZIHGNSA-N
MW258.11 g/mol
LogP2.38
Rot. Bonds3

About [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea

[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea (PubChem CID 12677235) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea
PubChem CID12677235
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea
SMILESNC(=O)N/N=C(\C=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C10H9Cl2N3O/c11-9(12)6-8(14-15-10(13)16)7-4-2-1-3-5-7/h1-6H,(H3,13,15,16)/b14-8+
InChIKeyJEWKJUXGWWZCGD-RIYZIHGNSA-N
XLogP2.38
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea?
The IUPAC name of [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea (CID 12677235) is [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea.
What is the SMILES notation for [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea?
The canonical SMILES for [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea is NC(=O)N/N=C(\C=C(Cl)Cl)c1ccccc1.
What is the InChIKey of [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea?
The InChIKey is JEWKJUXGWWZCGD-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c11-9(12)6-8(14-15-10(13)16)7-4-2-1-3-5-7/h1-6H,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea?
[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea has a molecular weight of 258.11 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea is sourced from PubChem (CID 12677235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).